MMsINC Database Search


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MMsINC code: MMs01758452

Type: Neutral
Formula: C₁₉H₁₇Br₂N₃O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)Cn1ccnc1C

InChI:

InChI=1/C19H17Br2N3O/c1-12-22-6-7-23(12)10-15(25)11-24-18-4-2-13(20)8-16(18)17-9-14(21)3-5-19(17)24/h2-9,15,25H,10-11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2445 kcal/mol

Physical Properties
Molecular Weight: 463.173 g/mol	logS: -5.67857	SlogP: 5.41832	Reactive groups: 0

Topological Properties
Globularity: 0.0841779	Sterimol/B1: 3.21837	Sterimol/B2: 3.84692	Sterimol/B3: 4.941
Sterimol/B4: 7.97754	Sterimol/L: 14.9441

Surface and Volume Properties
Accessible surface: 625.432	Positive charged surface: 273.162	Negative charged surface: 341.15	Volume: 363.25
Hydrophobic surface: 568.715	Hydrophilic surface: 56.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.